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PUBCHEM-ZINC06487392

 MMsINC code: MMs03762229
Type: Neutral
Formula: C18H22N2O2S
SMILES:   S(=O)(=O)(N\N=C\Cc1c(cc(cc1C)C)C)c1ccc(cc1)C
InChI:   InChI=1/C18H22N2O2S/c1-13-5-7-17(8-6-13)23(21,22)20-19-10-9-18-15(3)11-14(2)12-16(18)4/h5-8,10-12,20H,9H2,1-4H3/b19-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.452 g/mol  logS: -5.46979  SlogP: 3.42705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094147  Sterimol/B1: 2.49594  Sterimol/B2: 4.23505  Sterimol/B3: 4.99514
  Sterimol/B4: 7.08214  Sterimol/L: 17.8571 
 
 Surface and Volume Properties
  Accessible surface: 603.84  Positive charged surface: 353.558  Negative charged surface: 250.282  Volume: 323.375
  Hydrophobic surface: 508.845  Hydrophilic surface: 94.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.